CID 3831004

1-isothiocyanato-2-methylcyclohexane

Structural Information

Molecular Formula
C8H13NS
SMILES
CC1CCCCC1N=C=S
InChI
InChI=1S/C8H13NS/c1-7-4-2-3-5-8(7)9-6-10/h7-8H,2-5H2,1H3
InChIKey
PZMGXEOAUNVRIR-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2-methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

155.07687 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.084146 131.7
[M+Na]+ 178.066088 137.8
[M-H]- 154.069594 136.3
[M+NH4]+ 173.110693 153.8
[M+K]+ 194.040028 135.6
[M+H-H2O]+ 138.074130 126.0
[M+HCOO]- 200.075071 149.8
[M+CH3COO]- 214.090721 179.4
[M+Na-2H]- 176.051536 134.3
[M]+ 155.07632142 129.2
[M]- 155.07741858 129.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe